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Herb: 12Ingredient: 1Target: 22Links: 35
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20430
- Core Entity Id
- 25889
- Source Entity Count
- 1
- Preferred Name
- Glutamate
- Name En
- Pubchem Id
- 14598502
- Smiles Canonical
- C(CC(=O)O)C(C(=O)O)N
- Molecular Formula
- C5H9NO4
- Molecular Weight
- 147.1300
- Inchikey
- WHUUTDBJXJRKMK-VKHMYHEASA-N
- Inchi
- InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
- Isomeric Smiles
- C(CC(=O)O)[C@@H](C(=O)O)N
- Cas Id
- 26717-13-5
- Ob Score
- 6.6559
- Mol Logp
- -0.7369
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4860
- Polar Surface Area
- 100.6100
- Molecular Volume
- 116.9600
- Alogp
- -3.4590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glutamate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glutamic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gulutamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glutamate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glutamate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glutamate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glutamic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glutamic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glutamic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gulutamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gulutamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gulutamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gulutamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gulutamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
glutamate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
glutamate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
glutamic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
glutamic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-2-Aminopentanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-Aminopentanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-Ammonioglutaric acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-Ammonioglutaric acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S)-2-aminoglutaric acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-aminopentanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Aminopentanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Aminopentanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-aminopentanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
09581_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
1s50
Role
alias
Source
TCMBank
Preferred
No
Name
1s50
Role
alias
Source
SymMap_v2
Preferred
No
Name
24938-00-9
Role
alias
Source
TCMBank
Preferred
No
Name
25513-46-6
Role
alias
Source
TCMBank
Preferred
No
Name
26717-13-5
Role
alias
Source
TCMBank
Preferred
No
Name
2a5s
Role
alias
Source
SymMap_v2
Preferred
No
Name
2a5s
Role
alias
Source
TCMBank
Preferred
No
Name
2c6g
Role
alias
Source
SymMap_v2
Preferred
No
Name
2c6g
Role
alias
Source
TCMBank
Preferred
No
Name
2i3v
Role
alias
Source
SymMap_v2
Preferred
No
Name
2i3v
Role
alias
Source
TCMBank
Preferred
No
Name
3dln
Role
alias
Source
SymMap_v2
Preferred
No
Name
3dln
Role
alias
Source
TCMBank
Preferred
No
Name
3lmk
Role
alias
Source
SymMap_v2
Preferred
No
Name
3lmk
Role
alias
Source
TCMBank
Preferred
No
Name
3u93
Role
alias
Source
SymMap_v2
Preferred
No
Name
3u93
Role
alias
Source
TCMBank
Preferred
No
Name
49449_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4io2
Role
alias
Source
SymMap_v2
Preferred
No
Name
4io2
Role
alias
Source
TCMBank
Preferred
No
Name
4o3b
Role
alias
Source
SymMap_v2
Preferred
No
Name
4o3b
Role
alias
Source
TCMBank
Preferred
No
Name
56-86-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
56-86-0
Role
alias
Source
HERB_v2
Preferred
No
Name
84960-48-5
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NP0EB
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NP0EB
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS071819
Role
alias
Source
TCMBank
Preferred
No
Name
Acidum glutamicum
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_001132
Role
alias
Source
TCMBank
Preferred
No
Name
Biomol-NT_000170
Role
alias
Source
TCMBank
Preferred
No
Name
C00025
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16015
Role
alias
Source
TCMBank
Preferred
No
Name
D00007
Role
alias
Source
TCMBank
Preferred
No
Name
E 620
Role
alias
Source
TCMBank
Preferred
No
Name
G1251_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
G5667_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
G8415_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
GLUTAMIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
GLUTAMIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glutamic acid polymer
Role
alias
Source
TCMBank
Preferred
No
Name
Glutamic acid, L- (7CI,8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Glutamic acid, L-, peptides
Role
alias
Source
TCMBank
Preferred
No
Name
Glutamidex
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glutamidex
Role
alias
Source
HERB_v2
Preferred
No
Name
Glutaminol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glutaminol
Role
alias
Source
HERB_v2
Preferred
No
Name
Gulutamine (USP)
Role
alias
Source
TCMBank
Preferred
No
Name
H-Glu-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-Glu-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSCI1_000269
Role
alias
Source
TCMBank
Preferred
No
Name
L-Glutamic acid (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
L-Glutamic acid (JAN)
Role
alias
Source
TCMBank
Preferred
No
Name
L-Glutamic acid, homopolymer (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
L-Glutaminic acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-Glutaminsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
L-alpha-Aminoglutaric acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-glutamate
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-glutamate
Role
alias
Source
HERB_v2
Preferred
No
Name
L-glutamate
Role
alias
Source
TCMBank
Preferred
No
Name
L-glutamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-glutamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L-glutamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
LS-2330
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000529
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024502-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024502-03
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP1_000128
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP1_001539
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP2_000127
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP2_001523
Role
alias
Source
TCMBank
Preferred
No
Name
POLYGLUTAMIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
Poly(alpha-L-glutamic acid)
Role
alias
Source
TCMBank
Preferred
No
Name
Tocris-0218
Role
alias
Source
TCMBank
Preferred
No
Name
W328502_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S)-1,5-dihydroxy-1,5-dioxopentan-2-yl]azanium
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S)-1,5-dihydroxy-1,5-dioxopentan-2-yl]azanium
Role
alias
Source
SymMap_v2
Preferred
No
Name
alpha-Glutamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-L-Glutamic acid polymer
Role
alias
Source
TCMBank
Preferred
No
Name
glutacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
glutacid
Role
alias
Source
HERB_v2
Preferred
No
Name
nchembio.2007.55-comp22
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio816-comp2
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Glutamic AcidGulutamine(2S)-2-Aminopentanedioic acid(2S)-2-Ammonioglutaric acid(2S)-2-aminoglutaric acid(S)-2-Aminopentanedioic acid09581_FLUKA1s5024938-00-925513-46-626717-13-52a5s2c6g2i3v3dln3lmk3u9349449_FLUKA4io24o3b56-86-084960-48-5AC1NP0EBAIDS071819Acidum glutamicumBPBio1_001132Biomol-NT_000170C00025CHEBI:16015D00007E 620G1251_SIGMAG5667_SIGMAG8415_SIGMAGlutamic acid polymerGlutamic acid, L- (7CI,8CI)Glutamic acid, L-, peptidesGlutamidexGlutaminolGulutamine (USP)H-Glu-OHHSCI1_000269L-Glutamic acid (9CI)L-Glutamic acid (JAN)L-Glutamic acid, homopolymer (9CI)L-Glutaminic acidL-GlutaminsaeureL-alpha-Aminoglutaric acidL-glutamateL-glutamic acidLS-2330Lopac0_000529NCGC00024502-01NCGC00024502-03PDSP1_000128PDSP1_001539PDSP2_000127PDSP2_001523POLYGLUTAMIC ACIDPoly(alpha-L-glutamic acid)Tocris-0218W328502_ALDRICH[(2S)-1,5-dihydroxy-1,5-dioxopentan-2-yl]azaniumalpha-Glutamic acidalpha-L-Glutamic acid polymerglutacidnchembio.2007.55-comp22nchembio816-comp2
Cross References
Trusted external identifiers retained for this final record.
Cas
26717-13-5
Herb
HBIN028053HBIN028055HBIN028546
Npass
NPC202600
Tcmid
2446933139
Tcmsp
MOL000052
Sym Map
SMIT02149SMIT02733SMIT24258
Tcm Id
1672218247
Pub Chem
14598502330325147171
Tcmbank
TCMBANKIN006987TCMBANKIN017344TCMBANKIN039597
Etcm Ingredient
Gulutamineglutamateglutamic acidglutamic,acid
Itcmdb Generated
ITX-INGREDIENT-35E57E03F541ITX-INGREDIENT-434CE0A45967ITX-INGREDIENT-7055584F204EITX-INGREDIENT-74ABD0115856ITX-INGREDIENT-7EDFA8E1E4EA
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.92192
Jx
3.29987
Jy
3.55194
Bic
0.84462
Cic
0.4
Phi
3.78246
Sic
0.87958
Log D
-4.912
Sc 0
10
Sc 1
9
Sc 2
11
Type
Other ingredientsOther ingredients,Metabolic ingredients
Alog P
-3.459
Chi 0
8.14626
Chi 1
4.53658
Chi 2
4.19249
In Ch I
InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
Mol Wt
147.13
Pmi X
21.8525
Energy
3.28
Sc 3 C
3
Sc 3 P
9
Smiles
C(CC(=O)O)C(C(=O)O)NC(CC(=O)O)C(C(=O)O)[NH3+]C(CC(=O)O)C(C(=O)[O-])N
Zagreb
40
37 Flag
37
Chi 3 C
0.97728
Chi 3 P
2.33742
Chi V 0
5.27983
Chi V 1
2.73927
Chi V 2
1.87714
C Count
5
Kappa 1
10
Kappa 2
4.76033
Kappa 3
5.53086
Mol Log P
-0.736899999999999
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
25.744
Chi 3 Ch
0
Dipole X
0.40848
Dipole Y
-0.32189
Dipole Z
-1.09071
Iac Mean
1.71429
In Ch Ikey
WHUUTDBJXJRKMK-VKHMYHEASA-N
Is Chiral
0
Ob Score
6.6559185696.6559196.656
Suppress
0
Chi V 3 C
0.2351
Chi V 3 P
0.9864
Es Sum D O
19.871
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
2
Hbd Count
1
Iac Total
32.5716
Jurs Rasa
0.17527
Jurs Rncg
0.21649
Jurs Rncs
11.5982
Jurs Rpcg
0.41656
Jurs Rpcs
3.42079
Jurs Rpsa
0.82472
Jurs Sasa
301.771
Jurs Tasa
52.8942
Jurs Tpsa
248.877
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
41.5755
Shadow Xz
30.7383
Shadow Yz
17.6688
Shadow Nu
2.55395
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/牛膝/structure/glutamic acid.mol2
Chi V 3 Ch
0
Dipole Mag
1.20834
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
16.272
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.22
Kappa 2 Am
4.10246
Kappa 3 Am
4.79867
Num Hdonors
3
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.197
Es Sum S Ch3
0
Es Sum S Nh2
5.001
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-190.186
Jurs Dpsa 3
77.5558
Jurs Fnsa 1
0.81511
Jurs Fnsa 2
-1.2491
Jurs Fnsa 3
-0.23445
Jurs Fpsa 1
0.18488
Jurs Fpsa 2
0.12215
Jurs Fpsa 3
0.02255
Jurs Pnsa 1
245.979
Jurs Pnsa 2
-376.942
Jurs Pnsa 3
-70.7482
Jurs Ppsa 1
55.7925
Jurs Ppsa 3
6.80764
Jurs Wnsa 1
74.2293
Jurs Wnsa 2
-113.75
Jurs Wnsa 3
-21.3498
Jurs Wpsa 1
16.8366
Jurs Wpsa 3
2.05435
Num Pi Bonds
0
Admet Psa 2 D
102.772
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.225
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.06
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
-0.98
Admet Ext Ppb
-6.87178
Drug Likeness
0.486
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
1.86055
Shadow Xyfrac
0.62382
Shadow Xzfrac
0.70979
Shadow Yzfrac
0.67708
Strain Energy
3.53
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
147.053
Molecular Sasa
303.743
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5167
Shadow Ylength
6.33719
Shadow Zlength
4.11782
Admet Bbb Level
4
Isomeric Smiles
C(CC(=O)O)[C@@H](C(=O)O)N
Molecular Savol
266.305
Molecule Weight
147.15
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.8826
Admet Solubility
0.627
Canonical Smiles
C(CC(=O)O)C(C(=O)O)N
Herb Alias Names
L-glutamic acidGLUTAMIC ACID56-86-0(2S)-2-Aminopentanedioic acidL-glutamate(S)-2-Aminopentanedioic acidGlutamidexH-Glu-OHGlutaminolglutacid
Minimized Energy
-0.25
Molecular Weight
145.040147.050148.060
Molecular Volume
116.96
Molecular Weight
146.12 g/mol147.13 g/mol148.14 g/mol
Num Macro Chains
0
Molecular Formula
C5H10NO4+C5H7NO4-2C5H9NO4
Molecular Formula
C5H10NO4+C5H8NO4-C5H9NO4
Molecular Formula
C5H9NO4
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
193.864
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.464
Admet Ext Hepatotoxic
-13.4083
Admet Unknown Alog P98
0
Molecular Surface Area
159.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
100.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.638
Admet Ext Ppb Applicability#Md
10.274
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.9795
Admet Ext Ppb Applicability#Mdpvalue
0.824887
Molecular Fractional Polar Surface Area
0.632
Admet Ext Hepatotoxic Applicability#Md
6.85387
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.997685
Quantitative Estimate Of Drug Likeness（Qed）
0.486